N-[(1S)-1-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

Formula:C23H26N5O2BrS Mutagenic:none Tumorigenic:high Reproductive Effective:none N-[(1S)-1-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is not a drug-like molecule.

MolName	N-[(1S)-1-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
MolecularFormula	C23H26N5O2BrS
Smiles	CCn1c(SCC(Nc(cc2)cc(C)c2Br)=O)nnc1[C@H](C)NC(c1cc(C)ccc1)=O
InChI	InChI=1S/C23H26BrN5O2S/c1-5-29-21(16(4)25-22(31)17-8-6-7-14(2)11-17)27-28-23(29)32-13-20(30)26-18-9-10-19(24)15(3)12-18/h6-12,16H,5,13H2,1-4H3,(H,25,31)(H,26,30)/t16-/m0/s1
InChIK	IGSPHFQVNUUYOO-INIZCTEOSA-N
TotalMolweight	516.462
Molweight	516.462
MonoisotopicMass	515.099056
CLogP	3.8668
CLogS	-4.262
H Acceptors	7
H Donors	2
TotalSurfaceArea	363.1
Relative PSA	0.26246
PolarSurfaceArea	114.21
Druglikeness	3.6443
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.59375
Fragments	1
Non HAtoms	32
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	8
Amides	2
Aromatic Nitrogens	3
StereoCon	this enantiomer

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1 - N-[(1S)-1-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide | 2 - N-[(1S)-1-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

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